(1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine

C17H20BrNO2 — CID 102946886

IUPAC(1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine
SMILESC[C@@H](N)c1ccc(Br)cc1OCCCOc1ccccc1
InChIInChI=1S/C17H20BrNO2/c1-13(19)16-9-8-14(18)12-17(16)21-11-5-10-20-15-6-3-2-4-7-15/h2-4,6-9,12-13H,5,10-11,19H2,1H3/t13-/m1/s1
InChIKeyWCUAKCPAJWEHCW-CYBMUJFWSA-N
MW350.26 g/mol
LogP4.32
Rot. Bonds7

About (1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine

(1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine (PubChem CID 102946886) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is (1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine
PubChem CID102946886
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name(1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine
SMILESC[C@@H](N)c1ccc(Br)cc1OCCCOc1ccccc1
InChIInChI=1S/C17H20BrNO2/c1-13(19)16-9-8-14(18)12-17(16)21-11-5-10-20-15-6-3-2-4-7-15/h2-4,6-9,12-13H,5,10-11,19H2,1H3/t13-/m1/s1
InChIKeyWCUAKCPAJWEHCW-CYBMUJFWSA-N
XLogP4.32
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanol
CID 102948566
(1S)-1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine
CID 102947124
1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine
CID 82975806
1-[4-bromo-2-(2-fluoroethoxy)phenyl]ethanamine
CID 102946431
(1R)-1-(4-bromo-2-heptoxyphenyl)ethanamine
CID 102946514
1-[2-[2-(3-bromophenoxy)ethoxy]-4-methylphenyl]ethanamine
CID 63638903
4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]butan-2-ol
CID 102947266
1-[4-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine
CID 102946275
1-[2-[2-(4-bromophenoxy)ethoxy]-4-fluorophenyl]ethanamine
CID 63066537
(1R)-1-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 102946902
2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]-1-phenylethanol
CID 102947238
1-[4-bromo-2-(ethoxymethoxy)phenyl]ethanamine
CID 102946236

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine?
The IUPAC name of (1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine (CID 102946886) is (1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine?
The canonical SMILES for (1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine is C[C@@H](N)c1ccc(Br)cc1OCCCOc1ccccc1.
What is the InChIKey of (1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine?
The InChIKey is WCUAKCPAJWEHCW-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-13(19)16-9-8-14(18)12-17(16)21-11-5-10-20-15-6-3-2-4-7-15/h2-4,6-9,12-13H,5,10-11,19H2,1H3/t13-/m1/s1.
What are the key properties of (1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine?
(1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine has a molecular weight of 350.26 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine is sourced from PubChem (CID 102946886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).